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SYCL: Avoid using no_init read accessor in rocFFT
2020-06-05
Berk Hess
Remove COM from SETTLE
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2020-06-03
Berk Hess
Fix missing PBC in SHAKE
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2020-06-03
Berk Hess
Turn SettleData into a class
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2020-05-20
Berk Hess
Remove t_mdatoms from Nbnxm setAtomProperties()
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2020-05-19
Berk Hess
Refactor print_missing_interactions()
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2020-05-14
Berk Hess
Extract postProcessForceWithShiftForces()
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2020-05-12
Berk Hess
Extract helper force buffers to a separate class
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2020-05-12
Berk Hess
Refactor virtual site interface
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2020-05-07
Berk Hess
Avoid warning during PME tuning
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2020-04-06
Berk Hess
Move force buffer resizing to mdsetup
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2020-03-20
Berk Hess
Rename class Grid to BiasGrid in AWH module
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2020-03-19
Berk Hess
Simplify finish_update()
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2020-03-19
Berk Hess
Remove at_start from t_graph
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2020-03-18
Berk Hess
Remove use of graph in do_force()
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2020-03-18
Berk Hess
Use WholeMoleculeTransform for orires and epsilon-surface
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2020-03-18
Berk Hess
Add WholeMoleculeTransform class
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2020-03-17
Berk Hess
Convert t_graph to C++
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2020-03-17
Berk Hess
Disable Ewald dipole correction without DD
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2020-03-13
Berk Hess
Add tests for Ewald surface terms
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2020-03-11
Berk Hess
Add tests for graph
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2020-03-10
Berk Hess
Fix type in range and add tests
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2020-03-07
Berk Hess
Make shake work without graph
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2020-03-05
Berk Hess
Add InteractionDefinitions
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2020-03-02
Berk Hess
Fix center of mass motion removal with frozen atoms
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2020-03-02
Berk Hess
Fix grompp unbound atom check
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2020-03-02
Berk Hess
Fix nrdf with partial COMM removal
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2020-03-02
Berk Hess
Fix too small pairlist buffer on Intel GPUs
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2020-02-21
Berk Hess
Add fatal error when multisim runs sharing state have...
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2020-02-15
Berk Hess
Remove 1 pulse DD request
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2020-02-05
Berk Hess
Actually fix PME forces with FE without perturbed q/LJ
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2020-02-04
Berk Hess
Actually fix PME forces with FE without perturbed q/LJ
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2020-01-23
Berk Hess
Fix DD rank count prime check
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2020-01-22
Berk Hess
Minor cleanup in constraint and shellfc code
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2020-01-22
Berk Hess
Fix illegal memory access in PME communication
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2020-01-22
Berk Hess
Clarify COMM/posres grompp note
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2020-01-20
Berk Hess
Use ArrayRef(WithPadding) in constraint code
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2020-01-20
Berk Hess
Use std::vector in shellfc
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2020-01-17
Berk Hess
Add check for shells and GPU update
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2020-01-16
Berk Hess
Correct fixed redmine issue id from 3297 to 3296
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2020-01-15
Berk Hess
Fix multisim with parallel simulation
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2020-01-13
Berk Hess
Avoid unnecessary exclusion generation in DD
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2019-12-22
Berk Hess
Use ListOfLists for atom to constraint mapping
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2019-12-22
Berk Hess
Move nr_nonperturbed out of t_ilist
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2019-12-19
Berk Hess
Expand ListOfLists pushBack() functionality
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2019-12-19
Berk Hess
Remove exclusions from t_topology
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2019-12-19
Berk Hess
Fix mdrun appending invalidating energy files
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2019-12-18
Berk Hess
Change grompp decoupling SD warning to note
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2019-12-17
Berk Hess
Add note for COM removal with position restraints
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2019-12-16
Berk Hess
Use ListOfLists in gmx_mtop_t and gmx_localtop_t
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2019-12-16
Berk Hess
Fix issues in ListOfLists
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2019-12-12
Berk Hess
Add class ListOfLists
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2019-12-02
Berk Hess
Add check for coupled constraints for CUDA update
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2019-12-02
Berk Hess
Extract LINCS CUDA helper functions
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2019-11-29
Berk Hess
Merge "Merge branch release-2019 into release-2020...
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2019-11-28
Berk Hess
Update documenation for NPT GPU update
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2019-11-28
Berk Hess
Remove assertion failure in AWH without initial stage
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2019-11-28
Berk Hess
Fix bug with GPU pressure scaling at non T-scaling...
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2019-11-26
Berk Hess
Fix issues with AWH with periodic pulling
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2019-11-20
Berk Hess
Quiet pdb2gmx and use gmx_fatal
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2019-11-19
Berk Hess
Fix bonded atom communication performance
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2019-11-18
Berk Hess
Fix intermolecular interactions with DD
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2019-11-14
Berk Hess
Simplify t_forcerec destruction
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2019-11-07
Berk Hess
Fix .gro large box writing
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2019-11-06
Berk Hess
Deprecated sc-r-power=48
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2019-11-01
Berk Hess
Add haveEwaldSurfaceContribution to SimulationWorkload
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2019-10-31
Berk Hess
Update GPU update restrictions
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2019-10-30
Berk Hess
Fix walls with GPU update
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2019-10-29
Berk Hess
Add mdrun GPU update documentation
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2019-10-29
Berk Hess
Fix Ewald dipole correction with GPU update
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2019-10-29
Berk Hess
Disable pressure coupling with GPU update
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2019-10-24
Berk Hess
Add bool useDomainDecomposition in mdrunner
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2019-10-24
Berk Hess
Add gmx_mtop_interaction_count()
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2019-10-24
Berk Hess
Fix initializers in locality.h
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2019-10-23
Berk Hess
Move locality.h from nbnxm to mdtypes
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2019-10-23
Berk Hess
Use gmx::Range in Nbnxm gridding functions
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2019-10-23
Berk Hess
Fix illegal memory access in FE calculations
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2019-10-23
Berk Hess
Expand documentation for nbnxn_put_on_grid()
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2019-10-22
Berk Hess
Require -ei for essential dynamics
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2019-10-18
Berk Hess
Update grompp cutoff-scheme warnings
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2019-10-15
Berk Hess
Const correctness for genhydro
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2019-10-12
Berk Hess
Add class FixedCapacityVector
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2019-10-09
Berk Hess
Increase spc minimization test tolerance
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2019-10-09
Berk Hess
Fix harmless OpenMP write race
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2019-10-09
Berk Hess
Fix GPU atom data init timer issue
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2019-10-09
Berk Hess
Fix random energy and virial with PME on GPU on a PME...
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2019-10-08
Berk Hess
Make nbnxm a proper module
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2019-10-08
Berk Hess
Simplify ewald_LRcorrection() call signature
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2019-10-04
Berk Hess
Fix random energy and virial with PME on GPU on a PME...
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2019-10-03
Berk Hess
Fix GPU atom data init timer issue
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2019-10-03
Berk Hess
Use gmx::Range for iZones in pair search
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2019-10-03
Berk Hess
Fix setting maxNumColumns in Nbnxm::GridSet
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2019-10-02
Berk Hess
Fix harmless OpenMP write race
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2019-10-01
Berk Hess
Use gmx::Range in domdec
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2019-10-01
Berk Hess
Completely remove charge groups
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2019-10-01
Berk Hess
Simplify DD exclusion counting
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2019-10-01
Berk Hess
Always output correct kinetic at last step
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2019-09-30
Berk Hess
Remove charge group code from forcerec
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2019-09-30
Berk Hess
Actually fix gmx wham with angle geometries
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2019-09-29
Berk Hess
Increase ti3p5 minimization test tolerance
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2019-09-28
Berk Hess
Fix CG minimization with DD
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